4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

C22H22F2N6O2 — CID 163291190

IUPAC4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3cc(F)ccc3F)n1)CN(C)CC2
InChIInChI=1S/C22H22F2N6O2/c1-30-6-5-12-8-19(32-2)18(7-13(12)11-30)28-22-26-10-15(20(25)31)21(29-22)27-17-9-14(23)3-4-16(17)24/h3-4,7-10H,5-6,11H2,1-2H3,(H2,25,31)(H2,26,27,28,29)
InChIKeySIKPAOXHRDNTIE-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.34
Rot. Bonds6

About 4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291190) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291190
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3cc(F)ccc3F)n1)CN(C)CC2
InChIInChI=1S/C22H22F2N6O2/c1-30-6-5-12-8-19(32-2)18(7-13(12)11-30)28-22-26-10-15(20(25)31)21(29-22)27-17-9-14(23)3-4-16(17)24/h3-4,7-10H,5-6,11H2,1-2H3,(H2,25,31)(H2,26,27,28,29)
InChIKeySIKPAOXHRDNTIE-UHFFFAOYSA-N
XLogP3.34
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

Narmafotinib
CID 60162119
4-Anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 155883039
4-(2-Bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 155883040
Hpk1-IN-3
CID 155883041
US11180482, Example I-2
CID 134564617
Hpk1-IN-4
CID 155925915
WO2022098809, Example 4-1
CID 163291099
4-(2-tert-butylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291143
WO2022098809, Example 4-3
CID 163291165
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide
CID 163291180
4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291207
4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291232

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291190) is 4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3cc(F)ccc3F)n1)CN(C)CC2.
What is the InChIKey of 4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is SIKPAOXHRDNTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-30-6-5-12-8-19(32-2)18(7-13(12)11-30)28-22-26-10-15(20(25)31)21(29-22)27-17-9-14(23)3-4-16(17)24/h3-4,7-10H,5-6,11H2,1-2H3,(H2,25,31)(H2,26,27,28,29).
What are the key properties of 4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).